(2R,3R,10R,11S,18R,19R,23R,24R)-23-(3,5-dihydroxyphenyl)-3,11,19,24-tetrakis(4-hydroxyphenyl)-4,12,20,25-tetraoxaoctacyclo[16.9.1.12,5.110,13.021,28.022,26.09,30.017,29]triaconta-1(27),5,7,9(30),13,15,17(29),21(28),22(26)-nonaene-7,15-diol
PubChem CID: 102460760
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,10R,11S,18R,19R,23R,24R)-23-(3,5-dihydroxyphenyl)-3,11,19,24-tetrakis(4-hydroxyphenyl)-4,12,20,25-tetraoxaoctacyclo[16.9.1.12,5.110,13.021,28.022,26.09,30.017,29]triaconta-1(27),5,7,9(30),13,15,17(29),21(28),22(26)-nonaene-7,15-diol |
| Prediction Hob | 0.0 |
| Xlogp | 9.1 |
| Molecular Formula | C56H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKUIZKULTFDMTQ-ICVRABEESA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.964 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.83 |
| Compound Name | (2R,3R,10R,11S,18R,19R,23R,24R)-23-(3,5-dihydroxyphenyl)-3,11,19,24-tetrakis(4-hydroxyphenyl)-4,12,20,25-tetraoxaoctacyclo[16.9.1.12,5.110,13.021,28.022,26.09,30.017,29]triaconta-1(27),5,7,9(30),13,15,17(29),21(28),22(26)-nonaene-7,15-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 904.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 904.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 904.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.38218174117647 |
| Inchi | InChI=1S/C56H40O12/c57-30-9-1-25(2-10-30)52-44(29-17-34(61)19-35(62)18-29)51-43(67-52)24-40-48-45-38(20-36(63)22-41(45)66-54(48)27-5-13-32(59)14-6-27)47-46-39(49-50(40)56(51)68-55(49)28-7-15-33(60)16-8-28)21-37(64)23-42(46)65-53(47)26-3-11-31(58)12-4-26/h1-24,44,47-49,52-55,57-64H/t44-,47-,48-,49-,52+,53-,54+,55+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=C4[C@H]5[C@@H](OC6=CC(=CC(=C56)[C@H]7[C@H](OC8=CC(=CC(=C78)[C@@H]9C4=C3O[C@H]9C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients